3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide

C23H25Cl2N3O5 — CID 154698769

IUPAC3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC12CCC(NC(=O)c3cc(C4CC4)no3)(CC1)C[C@H]2O
InChIInChI=1S/C23H25Cl2N3O5/c24-15-4-3-14(9-16(15)25)32-12-20(30)26-23-7-5-22(6-8-23,11-19(23)29)27-21(31)18-10-17(28-33-18)13-1-2-13/h3-4,9-10,13,19,29H,1-2,5-8,11-12H2,(H,26,30)(H,27,31)/t19-,22?,23?/m1/s1
InChIKeyCJEPYOGMRTVEFB-YUVSOPLDSA-N
MW494.38 g/mol
LogP3.60
Rot. Bonds7

About 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide

3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide (PubChem CID 154698769) has the molecular formula C23H25Cl2N3O5 and a molecular weight of 494.38 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
PubChem CID154698769
Molecular FormulaC23H25Cl2N3O5
Molecular Weight494.38 g/mol
Exact Mass493.12
IUPAC Name3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC12CCC(NC(=O)c3cc(C4CC4)no3)(CC1)C[C@H]2O
InChIInChI=1S/C23H25Cl2N3O5/c24-15-4-3-14(9-16(15)25)32-12-20(30)26-23-7-5-22(6-8-23,11-19(23)29)27-21(31)18-10-17(28-33-18)13-1-2-13/h3-4,9-10,13,19,29H,1-2,5-8,11-12H2,(H,26,30)(H,27,31)/t19-,22?,23?/m1/s1
InChIKeyCJEPYOGMRTVEFB-YUVSOPLDSA-N
XLogP3.60
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S)-4-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-3-(difluoromethyl)-1,2-oxazole-5-carboxamide
CID 142586252
methyl 3-[2-[[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]amino]-2-oxoethoxy]-1,2-oxazole-5-carboxylate
CID 163204058
3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 142586382
2-[4-chloro-3-(hydroxymethyl)phenoxy]-N-[(3R)-4-[[2-[4-chloro-3-(hydroxymethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699002
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
2-(4-chloro-3-fluorophenoxy)-N-[2-hydroxy-4-[[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 155092923
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide (CID 154698769) is 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC12CCC(NC(=O)c3cc(C4CC4)no3)(CC1)C[C@H]2O.
What is the InChIKey of 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
The InChIKey is CJEPYOGMRTVEFB-YUVSOPLDSA-N. The full InChI is InChI=1S/C23H25Cl2N3O5/c24-15-4-3-14(9-16(15)25)32-12-20(30)26-23-7-5-22(6-8-23,11-19(23)29)27-21(31)18-10-17(28-33-18)13-1-2-13/h3-4,9-10,13,19,29H,1-2,5-8,11-12H2,(H,26,30)(H,27,31)/t19-,22?,23?/m1/s1.
What are the key properties of 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide?
3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide has a molecular weight of 494.38 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(3R)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 154698769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).